CAS RN: 132814-92-7
5,5”’-Dihexyl-2,2′:5′,2”:5”,2”’-quaterthiophene
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: ICTD4842
- Purity/Analytical Methods: >98.0%(GC)
132814-92-7 / 2-hexyl-5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
Basic Information
CAS
132814-92-7
Multi CAS
No
Molecular Formula
C28H34S4
Molecular Weight
498.800000
Exact Mass
498.154336
SMILES
CCCCCCC1=CC=C(S1)C2=CC=C(S2)C3=CC=C(S3)C4=CC=C(S4)CCCCCC
InChI
InChI=1S/C28H34S4/c1-3-5-7-9-11-21-13-15-23(29-21)25-17-19-27(31-25)28-20-18-26(32-28)24-16-14-22(30-24)12-10-8-6-4-2/h13-20H,3-12H2,1-2H3
InChIKey
KGJQHEPGNCWZRN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
20
Fraction Csp3
0.43
Rotatable bonds
13
H-bond acceptors
4
Molar refractivity
149.95
TPSA
113.0000
LogP / Solubility
WLOGP
11.18
MLOGP
9.87
XLogP3
11.4
Consensus LogP
10.82
Log S (ESOL)
-9.58
Class (ESOL)
Insoluble
Log S (Ali)
-11.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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